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COMGENEX-ZINC06690448

 MMsINC code: MMs01185837
Type: Neutral
Formula: C22H24FN3O3
SMILES:   Fc1ccccc1CC(=O)NCCc1nc2cc(ccc2n1C(CC)C)C(O)=O
InChI:   InChI=1/C22H24FN3O3/c1-3-14(2)26-19-9-8-16(22(28)29)12-18(19)25-20(26)10-11-24-21(27)13-15-6-4-5-7-17(15)23/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,24,27)(H,28,29)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.45 g/mol  logS: -4.68795  SlogP: 3.84144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746544  Sterimol/B1: 2.15807  Sterimol/B2: 2.74813  Sterimol/B3: 5.28435
  Sterimol/B4: 9.40772  Sterimol/L: 19.6836 
 
 Surface and Volume Properties
  Accessible surface: 686.974  Positive charged surface: 416.701  Negative charged surface: 270.274  Volume: 380.5
  Hydrophobic surface: 483.755  Hydrophilic surface: 203.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01185838
COMGENEX-ZINC06690448